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Metaflumizone
CAS: 139968-49-3 | C24H16F6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
139968-49-3
Molecular Formula:
C24H16F6N4O2
Molecular Mass:
506.41 g/mol
Names and Synonyms:
Metaflumizone
Hydrazinecarboxamide, 2-[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]-
2-[2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide
Metaflumizone
BAS 320I
BAS 320021
BASF 320
BAS 320
NNI 0250
Alverde
BAS 32001
Altrevin
BAS 3201
ProMeris
Identifiers:
SMILES:
N#Cc1ccc(CC(=NN=C(O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChI:
InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.41 g/mol | CAS Common Chemistry |
| 506.40600000000006 g/mol | RDKit | |
| 506.117745072 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)CC(=NNC(=O)NC2=CC=C(OC(F)(F)F)C=C2)C3=CC=CC(=C3)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35) | CAS Common Chemistry |
| InChI Key | InChIKey=MIFOMMKAVSCNKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Metaflumizone | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.0 Ų | RDKit |
| LogP | 6.448580000000003 | RDKit |
| Molar Refractivity | 119.6535 | RDKit |
